2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide

C14H22N2O3 — CID 43750577

IUPAC2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide
SMILESCNC(=O)C(CC(C)C)NCc1ccc(O)c(O)c1
InChIInChI=1S/C14H22N2O3/c1-9(2)6-11(14(19)15-3)16-8-10-4-5-12(17)13(18)7-10/h4-5,7,9,11,16-18H,6,8H2,1-3H3,(H,15,19)
InChIKeyQXMLSHOSZPDJOP-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.35
Rot. Bonds6

About 2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide

2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide (PubChem CID 43750577) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide
PubChem CID43750577
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide
SMILESCNC(=O)C(CC(C)C)NCc1ccc(O)c(O)c1
InChIInChI=1S/C14H22N2O3/c1-9(2)6-11(14(19)15-3)16-8-10-4-5-12(17)13(18)7-10/h4-5,7,9,11,16-18H,6,8H2,1-3H3,(H,15,19)
InChIKeyQXMLSHOSZPDJOP-UHFFFAOYSA-N
XLogP1.35
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[(3-fluoro-4-methylphenyl)methylamino]-N,4-dimethylpentanamide
CID 55245761
methyl 4-[[[4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]methyl]benzoate
CID 43750662
N,4-dimethyl-2-(pyridin-3-ylmethylamino)pentanamide
CID 43750569
2-[[4-(cyanomethoxy)phenyl]methylamino]-N,4-dimethylpentanamide
CID 43792120
4-[[(3-methyl-1-phenylbutyl)amino]methyl]benzene-1,2-diol
CID 43224537
2-[(5-chloro-2-fluorophenyl)methylamino]-N,4-dimethylpentanamide
CID 115762137
4-[(3-ethylpentan-2-ylamino)methyl]benzene-1,2-diol
CID 63843469
N,4-dimethyl-2-(naphthalen-1-ylmethylamino)pentanamide
CID 43750519
4-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]benzene-1,2-diol
CID 79253374
tert-butyl (2R)-2-[(3-hydroxy-4-methoxyphenyl)methylamino]-4-methylpentanoate
CID 71919225
2-[(2,5-dimethoxyphenyl)methylamino]-N,4-dimethylpentanamide
CID 43750741
4-(methylaminomethyl)benzene-1,2-diol
CID 14515287

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide (CID 43750577) is 2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide is CNC(=O)C(CC(C)C)NCc1ccc(O)c(O)c1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide?
The InChIKey is QXMLSHOSZPDJOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-9(2)6-11(14(19)15-3)16-8-10-4-5-12(17)13(18)7-10/h4-5,7,9,11,16-18H,6,8H2,1-3H3,(H,15,19).
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide?
2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide has a molecular weight of 266.34 g/mol, XLogP of 1.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylamino]-N,4-dimethylpentanamide is sourced from PubChem (CID 43750577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).